methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate

C32H50O5 — CID 51042626

IUPACmethyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate
SMILESC=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)OC)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C32H50O5/c1-20(2)11-10-12-22(29(35)37-9)28-26(33)19-32(7)25-14-13-23(21(3)4)30(5,17-16-27(34)36-8)24(25)15-18-31(28,32)6/h11,22-23,26,28,33H,3,10,12-19H2,1-2,4-9H3/t22-,23+,26-,28+,30+,31-,32+/m1/s1
InChIKeyPRRRTILSHXEQHO-XNVOKYKKSA-N
MW514.75 g/mol
LogP6.95
Rot. Bonds9

About methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate

methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate (PubChem CID 51042626) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate
PubChem CID51042626
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Namemethyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate
SMILESC=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)OC)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C32H50O5/c1-20(2)11-10-12-22(29(35)37-9)28-26(33)19-32(7)25-14-13-23(21(3)4)30(5,17-16-27(34)36-8)24(25)15-18-31(28,32)6/h11,22-23,26,28,33H,3,10,12-19H2,1-2,4-9H3/t22-,23+,26-,28+,30+,31-,32+/m1/s1
InChIKeyPRRRTILSHXEQHO-XNVOKYKKSA-N
XLogP6.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate with MolForge

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Related Compounds

Pachymic Acid
CID 5484385
Tsugaric acid A
CID 71207558
Poricoic Acid G
CID 5471966
Acetyl Trametenolic Acid
CID 44422321
(2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 15292985
Polyporenic acid C
CID 9805290
(3beta,16alpha)-3-(Acetyloxy)-16-hydroxy-24-methylenelanosta-7,9(11)-dien-21-oic acid
CID 15226717
Tumulosic Acid
CID 12314446
Poricoic Acid A
CID 5471851
Poricoic Acid B
CID 5471852
3-Epidehydrotumulosic Acid
CID 10005581
Poricoic Acid H
CID 10918099

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate?
The IUPAC name of methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate (CID 51042626) is methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate.
What is the SMILES notation for methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate?
The canonical SMILES for methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate is C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)OC)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate?
The InChIKey is PRRRTILSHXEQHO-XNVOKYKKSA-N. The full InChI is InChI=1S/C32H50O5/c1-20(2)11-10-12-22(29(35)37-9)28-26(33)19-32(7)25-14-13-23(21(3)4)30(5,17-16-27(34)36-8)24(25)15-18-31(28,32)6/h11,22-23,26,28,33H,3,10,12-19H2,1-2,4-9H3/t22-,23+,26-,28+,30+,31-,32+/m1/s1.
What are the key properties of methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate?
methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate has a molecular weight of 514.75 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate is sourced from PubChem (CID 51042626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).